2-(Trifluoromethyl)benzo[d]thiazol-5-amine

Introduction

CAS No. :	58460-24-5	MDL No. :	MFCD18821454
Formula :	C8H5F3N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTCYOMZRHNZGRF-UHFFFAOYSA-N
M.W :	218.20	Pubchem ID :	45077489
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.03
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.122 mg/ml ; 0.000558 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0456 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0682 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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